Exploring Solvent Effects on the Diels-Alder Reaction Using ORCA

Overview

The Diels-Alder reaction won its discoverers, Otto Diels and Kurt Alder, the Nobel Prize in Chemistry in 1950. Since then, the Diels-Alder reaction has come to be a fundamental part in the synthesis of drugs like morphine and reserpine. To optimize the efficiency of the Diels-Alder reaction, I used the ORCA software in conjunction with OpenMPI to calculate the high-level single-point electronic energy, Gibbs free energy correction, and the Gibbs free energy of solvation of the Diels-Alder reaction in different solvents using multiple cores in order to compare activation energies. I modeled the molecules in Avogadro and exported their optimized geometries before running calculations like NEB-TS, DLPNO, and DFT on them, while pairing different sets of calculations with different solvents. The data showed that using benzene as a solvent resulted in the lowest Gibbs free energy of activation, while using toluene as a solvent resulted in the highest Gibbs free energy of activation. More research into the solvent effects of Diels-Alder reactions could help improve the efficiency of multiple different compounds and drugs. In addition, breakthroughs in Diels-Alder reactions could help us understand other pericyclic reactions and change those to be more efficient as well.

Competition history

• CSEF 2026 Chemistry (Senior Division) · Entry S-05-04

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